Temephos_CONF625_octanol

Title:	Temephos_CONF625_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392356
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF625_octanol
S	0.099860	-3.061718	0.150479
S	-6.510384	-0.850907	0.730030
S	5.179777	1.146214	1.974699
P	-5.790322	0.735142	-0.065544
P	5.558042	1.217898	0.102076
O	-4.205528	0.987151	0.137343
O	5.149340	-0.111281	-0.743210
O	-6.363001	2.132590	0.433876
O	-5.899998	0.887396	-1.645408
O	4.843814	2.433003	-0.627941
O	7.072867	1.377882	-0.361850
C	-1.167121	-1.826359	0.121834
C	1.571661	-2.110751	-0.104060
C	-3.235351	0.017876	0.110645
C	3.954051	-0.759682	-0.518887
C	-1.198999	-0.805569	1.068796
C	2.745783	-2.559649	0.493583
C	-2.179211	-1.914457	-0.824662
C	1.603322	-0.982089	-0.917469
C	-2.226526	0.119771	1.059601
C	3.939801	-1.888017	0.282832
C	-3.220833	-0.997242	-0.832624
C	2.790743	-0.296511	-1.114034
C	-6.638296	2.374458	1.817506
C	-7.109137	0.560440	-2.339345
C	5.068704	2.752097	-2.009354
C	8.096948	0.515593	0.145559
H	-0.420554	-0.728303	1.816969
H	2.734753	-3.428198	1.140187
H	-2.160801	-2.697765	-1.571148
H	0.703141	-0.623885	-1.399721
H	-2.251494	0.915875	1.792772
H	4.851331	-2.238480	0.749335
H	-3.986917	-1.075498	-1.592432
H	2.807987	0.579891	-1.749713
H	-7.040702	3.382273	1.880672
H	-5.730259	2.313810	2.418055
H	-7.375315	1.668402	2.200199
H	-7.412624	-0.467220	-2.138340
H	-7.916680	1.238924	-2.063607
H	-6.896586	0.669649	-3.399773
H	5.985565	3.329756	-2.119917
H	5.121617	1.862837	-2.637399
H	4.224159	3.357305	-2.329099
H	7.985725	-0.496384	-0.244717
H	9.046357	0.925703	-0.189066
H	8.083947	0.487943	1.235788

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.770685
S1	C12	1.769795
S2	P4	1.914936
S3	P5	1.911790
P4	O8	1.590674
P4	O9	1.590968
P4	O6	1.617481
P5	O10	1.587302
P5	O11	1.592331
P5	O7	1.627348
O6	C14	1.371660
O7	C15	1.378209
O8	C24	1.431335
O9	C25	1.431945
O10	C26	1.435513
O11	C27	1.431694
C12	C16	1.392755
C12	C18	1.388504
C13	C17	1.391851
C13	C19	1.391587
C14	C20	1.388751
C14	C22	1.385796
C15	C23	1.386367
C15	C21	1.384231
C16	H28	1.082455
C16	C20	1.382805
C17	C21	1.386068
C17	H29	1.082865
C18	C22	1.387920
C18	H30	1.082198
C19	C23	1.385144
C19	H31	1.082221
C20	H32	1.082564
C21	H33	1.082283
C22	H34	1.081812
C23	H35	1.082805
C24	H37	1.090352
C24	H36	1.087020
C24	H38	1.090030
C25	H40	1.090182
C25	H41	1.087020
C25	H39	1.090226
C26	H42	1.089288
C26	H43	1.089965
C26	H44	1.087092
C27	H47	1.090657
C27	H46	1.086987
C27	H45	1.090313

Solvation input


CPCM Dielectric	-0.03376295Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73666399	Eh
Nuclear Repulsion	3266.59389567	Eh
Electronic Energy	-6217.33055966	Eh
One Electron Energy	-10564.70952369	Eh
Two Electron Energy	4347.37896404	Eh
Potential Energy	-5893.28879450	Eh
Kinetic Energy	2942.55213051	Eh
Virial Ratio	2.00278144
Dispersion correction	-0.023617057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69789	-0.46450	0.23339
y	6.48983	-5.43612	1.05371
z	-7.73175	5.64889	-2.08286
μ [Debye]			5.96271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73666399	Eh
Final Single Point Energy	-2950.76028105
CPCM Dielectric	-0.03376295	Eh
Nuclear Repulsion	3266.59389567	Eh
Dispersion correction	-0.023617057	Eh

Report data

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